(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide

C13H19N3OS — CID 61254808

IUPAC(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H19N3OS/c1-5-7(2)11(15)12(17)16-13-10(6-14)8(3)9(4)18-13/h7,11H,5,15H2,1-4H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyGXIOOZXUSXFAHI-CPCISQLKSA-N
MW265.38 g/mol
LogP2.55
Rot. Bonds4

About (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide

(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide (PubChem CID 61254808) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
PubChem CID61254808
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1sc(C)c(C)c1C#N
InChIInChI=1S/C13H19N3OS/c1-5-7(2)11(15)12(17)16-13-10(6-14)8(3)9(4)18-13/h7,11H,5,15H2,1-4H3,(H,16,17)/t7-,11-/m0/s1
InChIKeyGXIOOZXUSXFAHI-CPCISQLKSA-N
XLogP2.55
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide (CID 61254808) is (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1sc(C)c(C)c1C#N.
What is the InChIKey of (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide?
The InChIKey is GXIOOZXUSXFAHI-CPCISQLKSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-5-7(2)11(15)12(17)16-13-10(6-14)8(3)9(4)18-13/h7,11H,5,15H2,1-4H3,(H,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide has a molecular weight of 265.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylpentanamide is sourced from PubChem (CID 61254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).